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Add a convergence check for NEB runs
enhancementNew feature or requestNew feature or requestStatus: Open.#254 In faccts/opi;Add getter function for normal modes from frequency calculations
enhancementNew feature or requestNew feature or requestStatus: Open.Additional Error for
output.error_messageenhancementNew feature or requestNew feature or requestStatus: Open.Simplify
BaseRunner.runmethodbreaking changeIntroduces a backward-incompatible modification.Introduces a backward-incompatible modification.enhancementNew feature or requestNew feature or requestStatus: Open.Add code coverage analysis
enhancementNew feature or requestNew feature or requestStatus: Open.#232 In faccts/opi;Simple integration of MolBar into OPI´s Structure Object
enhancementNew feature or requestNew feature or requestStatus: Open.RMSD between Structure Objects
enhancementNew feature or requestNew feature or requestStatus: Open.Calculation of rotational constants in the Structure class
enhancementNew feature or requestNew feature or requestStatus: Open.Serialization of ORCA input parameters
enhancementNew feature or requestNew feature or requestStatus: Open.#217 In faccts/opi;Refactor config_dict properties
enhancementNew feature or requestNew feature or requestside outputConcerning parsing ORCA outputConcerning parsing ORCA outputStatus: Open.Run tutorial notebooks as part of the tests
enhancementNew feature or requestNew feature or requestStatus: Open.Running Orca MM
enhancementNew feature or requestNew feature or requestStatus: Open.